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PUBCHEM-ZINC05685595

 MMsINC code: MMs03347274
Type: Neutral
Formula: C14H13N3O4S
SMILES:   s1cccc1/C(=N/NC(=O)COc1ccc([N+](=O)[O-])cc1)/C
InChI:   InChI=1/C14H13N3O4S/c1-10(13-3-2-8-22-13)15-16-14(18)9-21-12-6-4-11(5-7-12)17(19)20/h2-8H,9H2,1H3,(H,16,18)/b15-10-

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Potential Energy
Epot(MMFF94)=112.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.341 g/mol  logS: -4.51803  SlogP: 2.5755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110441  Sterimol/B1: 2.46116  Sterimol/B2: 2.52871  Sterimol/B3: 3.29637
  Sterimol/B4: 7.27174  Sterimol/L: 17.2958 
 
 Surface and Volume Properties
  Accessible surface: 557.049  Positive charged surface: 253.059  Negative charged surface: 303.99  Volume: 278.875
  Hydrophobic surface: 400.495  Hydrophilic surface: 156.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.